1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine

C27H34ClF2N3O2 — CID 159210652

IUPAC1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine
SMILESCC(C)(C)OC1CCCN(c2cc(F)cc(F)c2)C1.CC(C)(C)Oc1nnc(Cl)c2ccccc12
InChIInChI=1S/C15H21F2NO.C12H13ClN2O/c1-15(2,3)19-14-5-4-6-18(10-14)13-8-11(16)7-12(17)9-13;1-12(2,3)16-11-9-7-5-4-6-8(9)10(13)14-15-11/h7-9,14H,4-6,10H2,1-3H3;4-7H,1-3H3
InChIKeyKQLKBHQSJIWEIT-UHFFFAOYSA-N
MW506.04 g/mol
LogP7.21
Rot. Bonds3

About 1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine

1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine (PubChem CID 159210652) has the molecular formula C27H34ClF2N3O2 and a molecular weight of 506.04 g/mol. Its IUPAC name is 1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine.

Molecular Properties

Compound Name1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine
PubChem CID159210652
Molecular FormulaC27H34ClF2N3O2
Molecular Weight506.04 g/mol
Exact Mass505.23
IUPAC Name1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine
SMILESCC(C)(C)OC1CCCN(c2cc(F)cc(F)c2)C1.CC(C)(C)Oc1nnc(Cl)c2ccccc12
InChIInChI=1S/C15H21F2NO.C12H13ClN2O/c1-15(2,3)19-14-5-4-6-18(10-14)13-8-11(16)7-12(17)9-13;1-12(2,3)16-11-9-7-5-4-6-8(9)10(13)14-15-11/h7-9,14H,4-6,10H2,1-3H3;4-7H,1-3H3
InChIKeyKQLKBHQSJIWEIT-UHFFFAOYSA-N
XLogP7.21
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.04
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine?
The IUPAC name of 1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine (CID 159210652) is 1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine.
What is the SMILES notation for 1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine?
The canonical SMILES for 1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine is CC(C)(C)OC1CCCN(c2cc(F)cc(F)c2)C1.CC(C)(C)Oc1nnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine?
The InChIKey is KQLKBHQSJIWEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO.C12H13ClN2O/c1-15(2,3)19-14-5-4-6-18(10-14)13-8-11(16)7-12(17)9-13;1-12(2,3)16-11-9-7-5-4-6-8(9)10(13)14-15-11/h7-9,14H,4-6,10H2,1-3H3;4-7H,1-3H3.
What are the key properties of 1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine?
1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine has a molecular weight of 506.04 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine is sourced from PubChem (CID 159210652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).